Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Measurements and prediction of ternary liquid-liquid equilibria for mixtures of IL + sulfur compound + hexadecane

Ahmed, O. U.[Omar U.], Mjalli, F. S.[Farouq S.], Hadj-Kali, M. K.[Mohamed K.], Al-Wahaibi, T.[Talal], Al-Wahaibi, Y.[Yahya]
Fluid Phase Equilib. 2016, 421, 16-23
ABSTRACT
For the practical application of ionic liquids as possible solvents for the removal of thiophenic compounds in the diesel fuel, the liquid-liquid equilibrium (LLE) data of such systems is necessary for the design and optimization of process equipment. In this work, LLE experiments were carried out on four ternary systems consisting of one of two pyrrolidinium or phosphonium-based ionic liquids (IL), one of two sulfur compounds and hexadecane as a representative for diesel fuel. For benzothiophene, the system consisting of the [HMPyrr][TFSI] IL as a solvent possesses the highest solute distribution coefficient (2.754) while a solute distribution coefficient of 3.722 was recorded for dibenzothiophene using the [P4444][MeSO3] as an extraction solvent. The LLE data were fairly correlated with the NRTL model especially at the region of low mole fraction of the sulfur compounds. The data presented in this work can therefore be integrated into process simulators and can be used for preliminary techno-economic evaluation of an ionic liquid-based deep extractive desulfurization of diesel fuel.
Compounds
# Formula Name
1 C8H6S benzo[b]thiophene
2 C12H8S dibenzothiophene
3 C16H34 hexadecane
4 C17H39O3PS tetrabutylphosphonium methanesulfonate
5 C20H37O3PS triisobutylmethylphosphonium p-toluenesulfonate
6 C11H20F6N2O4S2 1-butyl-1-methylpyrrolidinium bis[(trifluoromethyl)sulfonyl]imide
7 C13H24F6N2O4S2 1-hexyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 1
  • 3
  • 6
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 6
  • POMD
  • 1
  • 3
  • 7
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7
  • POMD
  • 1
  • 3
  • 5
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7
  • POMD
  • 1
  • 3
  • 4
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7
  • POMD
  • 2
  • 3
  • 6
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 6
  • POMD
  • 2
  • 3
  • 7
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7
  • POMD
  • 2
  • 3
  • 5
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7
  • POMD
  • 2
  • 3
  • 4
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 2 ; Liquid mixture 1
  • Mole fraction - 2; Liquid mixture 2
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 7